Structure of PDB 4uov Chain B Binding Site BS02

Receptor Information
>4uov Chain B (length=225) Species: 228745 (Thermovibrio ammonificans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAHWGYSGSIGPEHWGDLSPEYLMCKIGKNQSPIDINSADAVKACLAPVS
VYYVSDAKYVVNNGHTIKVVMGGRGYVVVDGKRFYLKQFHFHAPSEHTVN
GKHYPFEAHFVHLDKNGNITVLGVFFKVGKENPELEKVWRVMPEEPGQKR
HLTARIDPEKLLPENRDYYRYSGSLTTPPCSEGVRWIVFKEPVEMSREQL
EKFRKVMGFDNNRPVQPLNARKVMK
Ligand information
Ligand IDAZM
InChIInChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
InChIKeyBZKPWHYZMXOIDC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Nc1nnc(s1)S(=O)(=O)N
CACTVS 3.341CC(=O)Nc1sc(nn1)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(c1nnc(s1)NC(=O)C)N
FormulaC4 H6 N4 O3 S2
Name5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
ChEMBLCHEMBL20
DrugBankDB00819
ZINCZINC000003813042
PDB chain4uov Chain B Residue 299 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uov The Structure of a Tetrameric [Alpha]-Carbonic Anhydrase from Thermovibrio Ammonificans Reveals a Core Formed Around Intermolecular Disulfides that Contribute to its Thermostability
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H112 H131 L197 T198 T199
Binding residue
(residue number reindexed from 1)		H90 H109 L175 T176 T177
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H87 H112 H114 E118 H131 T198
Catalytic site (residue number reindexed from 1) H65 H90 H92 E96 H109 T176
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding

View graph for
Molecular Function
External links
PDB RCSB:4uov, PDBe:4uov, PDBj:4uov
PDBsum4uov
PubMed25286845
UniProtE8T502

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